Crystallography Open Database

Information card for entry 7041686

Preview

Coordinates	7041686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H78 Fe2 Li2 O18
Calculated formula	C48 H78 Fe2 Li2 O18
SMILES	CC1=CC(=[O][Li]23[O]41[Fe]156([O]=C(C=C(C)[O]21)OC(C)(C)C)[O]12C(=CC(=[O][Li]2([O]2C(C)=CC(=[O][Fe]7412[O]3C(C)=CC(=[O]7)OC(C)(C)C)OC(C)(C)C)[O]5C(C)=CC(=[O]6)OC(C)(C)C)OC(C)(C)C)C)OC(C)(C)C
Title of publication	Heterometallic molecular precursors for a lithium-iron oxide material: synthesis, solid state structure, solution and gas-phase behaviour, and thermal decomposition.
Authors of publication	Han, Haixiang; Wei, Zheng; Barry, Matthew C.; Filatov, Alexander S.; Dikarev, Evgeny V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	17
Pages of publication	5644 - 5649
a	11.643 ± 0.002 Å
b	12.253 ± 0.002 Å
c	12.534 ± 0.002 Å
α	103.777 ± 0.002°
β	106.65 ± 0.002°
γ	111.299 ± 0.002°
Cell volume	1474.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196398 (current)	2017-05-06	cif/ Updating files of 7041683, 7041684, 7041685, 7041686, 7041687 Original log message: Adding full bibliography for 7041683--7041687.cif.	7041686.cif
190505	2017-01-14	cif/ Adding structures of 7041683, 7041684, 7041685, 7041686, 7041687 via cif-deposit CGI script.	7041686.cif